REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2f69_1_A DATA FIRST_RESID 116 DATA SEQUENCE HGVCWIYYPD GGSLVGEVNE DGEMTGEKIA YVYPDERTAL YGKFIDGEMI DATA SEQUENCE EGKLATLMST EEGRPHFELM PGNSVYHFDK STSSCISTNA LLPDPYESER DATA SEQUENCE VYVAESLISS AGEGLFSKVA VGPNTVMSFY NGVRITHQEV DSRDWALNGN DATA SEQUENCE TLSLDEETVI DVPEPYNHVS KYCASLGHKA NHSFTPNCIY DMFVHPRFGP DATA SEQUENCE IKCIRTLRAV EADEELTVAY GYDHSPXXXX XPEAPEWYQV ELKAFQATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 116 H HA 0.000 nan 4.556 nan 0.000 0.296 116 H C 0.000 175.333 175.328 0.008 0.000 0.993 116 H CA 0.000 56.051 56.048 0.004 0.000 1.023 116 H CB 0.000 29.766 29.762 0.007 0.000 1.292 117 G N -0.072 108.733 108.800 0.009 0.000 2.522 117 G HA2 0.549 4.508 3.960 -0.002 0.000 0.304 117 G HA3 0.549 4.508 3.960 -0.002 0.000 0.304 117 G C -0.412 174.492 174.900 0.006 0.000 1.210 117 G CA 0.127 45.238 45.100 0.018 0.000 0.960 117 G HN 0.606 nan 8.290 nan 0.000 0.497 118 V N -0.895 119.031 119.914 0.021 0.000 2.667 118 V HA 0.477 4.595 4.120 -0.002 0.000 0.308 118 V C -0.291 175.812 176.094 0.016 0.000 1.048 118 V CA -0.547 61.740 62.300 -0.023 0.000 0.928 118 V CB 1.638 33.445 31.823 -0.026 0.000 1.004 118 V HN 0.849 nan 8.190 nan 0.000 0.444 119 C N 2.956 122.215 119.300 -0.069 0.000 2.561 119 C HA 0.655 5.114 4.460 -0.002 0.000 0.319 119 C C -1.041 173.877 174.990 -0.119 0.000 1.198 119 C CA -0.996 58.023 59.018 0.001 0.000 1.665 119 C CB 1.238 28.960 27.740 -0.030 0.000 2.258 119 C HN 0.894 nan 8.230 nan 0.000 0.493 120 W N 2.698 123.956 121.300 -0.070 0.000 2.532 120 W HA 0.732 5.391 4.660 -0.001 0.000 0.321 120 W C -0.455 175.972 176.519 -0.154 0.000 1.037 120 W CA -0.574 56.684 57.345 -0.143 0.000 1.220 120 W CB 0.664 30.091 29.460 -0.055 0.000 1.361 120 W HN 0.329 nan 8.180 nan 0.000 0.468 121 I N 4.138 124.638 120.570 -0.116 0.000 2.382 121 I HA 0.240 4.409 4.170 -0.002 0.000 0.285 121 I C -0.951 174.956 176.117 -0.349 0.000 1.007 121 I CA -1.117 60.086 61.300 -0.161 0.000 1.142 121 I CB 0.783 38.644 38.000 -0.232 0.000 1.289 121 I HN 0.267 nan 8.210 nan 0.000 0.453 122 Y N 5.131 125.348 120.300 -0.138 0.000 2.334 122 Y HA 0.384 4.933 4.550 -0.002 0.000 0.328 122 Y C -0.012 175.759 175.900 -0.216 0.000 1.130 122 Y CA -0.109 57.909 58.100 -0.136 0.000 1.163 122 Y CB 0.995 39.440 38.460 -0.025 0.000 1.207 122 Y HN 0.349 nan 8.280 nan 0.000 0.471 123 Y N 3.541 123.906 120.300 0.107 0.000 2.300 123 Y HA 0.162 4.710 4.550 -0.003 0.000 0.328 123 Y C -1.146 174.800 175.900 0.078 0.000 1.270 123 Y CA -1.902 56.225 58.100 0.044 0.000 1.352 123 Y CB 0.249 38.674 38.460 -0.058 0.000 1.286 123 Y HN 0.512 nan 8.280 nan 0.000 0.536 124 P HA -0.177 nan 4.420 nan 0.000 0.219 124 P C 0.356 177.743 177.300 0.146 0.000 1.146 124 P CA 1.759 64.948 63.100 0.150 0.000 0.808 124 P CB -0.023 31.747 31.700 0.117 0.000 0.779 125 D N -2.292 118.186 120.400 0.131 0.000 2.363 125 D HA 0.098 4.737 4.640 -0.002 0.000 0.220 125 D C 1.487 177.918 176.300 0.218 0.000 0.994 125 D CA 0.885 54.971 54.000 0.144 0.000 0.890 125 D CB -0.742 40.054 40.800 -0.007 0.000 0.906 125 D HN 0.227 nan 8.370 nan 0.000 0.530 126 G N -0.917 108.027 108.800 0.241 0.000 2.213 126 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.226 126 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.226 126 G C 0.689 175.798 174.900 0.349 0.000 0.992 126 G CA -0.126 45.158 45.100 0.307 0.000 0.632 126 G HN 0.772 nan 8.290 nan 0.000 0.511 127 G N 0.012 108.963 108.800 0.252 0.000 2.634 127 G HA2 0.670 4.629 3.960 -0.002 0.000 0.255 127 G HA3 0.670 4.629 3.960 -0.002 0.000 0.255 127 G C 0.282 175.198 174.900 0.026 0.000 1.205 127 G CA 1.135 46.298 45.100 0.106 0.000 0.884 127 G HN 1.781 nan 8.290 nan 0.000 0.549 128 S N -0.968 114.511 115.700 -0.368 0.000 2.570 128 S HA 0.636 5.105 4.470 -0.002 0.000 0.270 128 S C -1.004 173.339 174.600 -0.429 0.000 1.149 128 S CA -0.940 56.949 58.200 -0.519 0.000 0.837 128 S CB 1.503 64.111 63.200 -0.987 0.000 1.124 128 S HN 0.529 nan 8.310 nan 0.000 0.465 129 L N 1.562 122.548 121.223 -0.394 0.000 2.322 129 L HA 0.882 5.221 4.340 -0.002 0.000 0.279 129 L C -0.703 175.888 176.870 -0.465 0.000 1.036 129 L CA -0.979 53.641 54.840 -0.367 0.000 0.807 129 L CB 1.768 43.652 42.059 -0.292 0.000 1.226 129 L HN 0.653 nan 8.230 nan 0.000 0.433 130 V N 2.051 121.634 119.914 -0.552 0.000 2.808 130 V HA 1.003 5.122 4.120 -0.002 0.000 0.308 130 V C -0.404 175.374 176.094 -0.526 0.000 1.099 130 V CA 0.313 62.166 62.300 -0.745 0.000 0.920 130 V CB 1.799 32.773 31.823 -1.415 0.000 1.014 130 V HN 0.908 nan 8.190 nan 0.000 0.425 131 G N 4.206 112.740 108.800 -0.443 0.000 2.320 131 G HA2 0.265 4.224 3.960 -0.002 0.000 0.297 131 G HA3 0.265 4.224 3.960 -0.002 0.000 0.297 131 G C -1.407 173.382 174.900 -0.185 0.000 1.344 131 G CA -0.807 44.138 45.100 -0.258 0.000 0.851 131 G HN 0.751 nan 8.290 nan 0.000 0.567 132 E N 0.305 120.438 120.200 -0.111 0.000 2.217 132 E HA 0.365 4.714 4.350 -0.002 0.000 0.279 132 E C 0.959 177.519 176.600 -0.067 0.000 1.068 132 E CA -0.369 55.988 56.400 -0.071 0.000 0.882 132 E CB 1.650 31.325 29.700 -0.041 0.000 1.039 132 E HN 0.682 nan 8.360 nan 0.000 0.418 133 V N 1.204 121.082 119.914 -0.061 0.000 3.083 133 V HA 0.183 4.301 4.120 -0.002 0.000 0.306 133 V C 0.430 176.503 176.094 -0.034 0.000 1.077 133 V CA -1.026 61.242 62.300 -0.053 0.000 1.073 133 V CB 1.023 32.815 31.823 -0.051 0.000 1.081 133 V HN 0.676 nan 8.190 nan 0.000 0.474 134 N N 0.565 119.248 118.700 -0.028 0.000 2.431 134 N HA 0.102 4.840 4.740 -0.002 0.000 0.289 134 N C 0.868 176.369 175.510 -0.016 0.000 1.277 134 N CA 0.197 53.236 53.050 -0.019 0.000 0.972 134 N CB 0.109 38.587 38.487 -0.015 0.000 1.143 134 N HN 0.868 nan 8.380 nan 0.000 0.578 135 E N -1.168 119.025 120.200 -0.012 0.000 2.160 135 E HA -0.199 4.149 4.350 -0.002 0.000 0.195 135 E C -0.203 176.391 176.600 -0.010 0.000 0.991 135 E CA 1.189 57.584 56.400 -0.009 0.000 0.810 135 E CB -0.081 29.615 29.700 -0.007 0.000 0.742 135 E HN 0.501 nan 8.360 nan 0.000 0.466 136 D N -1.086 119.307 120.400 -0.011 0.000 2.325 136 D HA 0.088 4.727 4.640 -0.002 0.000 0.225 136 D C 0.842 177.134 176.300 -0.014 0.000 1.096 136 D CA 0.749 54.742 54.000 -0.011 0.000 0.844 136 D CB 0.627 41.421 40.800 -0.010 0.000 0.925 136 D HN 0.359 nan 8.370 nan 0.000 0.513 137 G N 1.544 110.333 108.800 -0.018 0.000 2.143 137 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.248 137 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.248 137 G C 0.015 174.896 174.900 -0.031 0.000 0.991 137 G CA -0.065 45.021 45.100 -0.023 0.000 0.689 137 G HN 0.373 nan 8.290 nan 0.000 0.522 138 E N -0.191 119.992 120.200 -0.029 0.000 2.242 138 E HA 0.527 4.875 4.350 -0.002 0.000 0.275 138 E C 0.673 177.248 176.600 -0.041 0.000 1.002 138 E CA -0.918 55.462 56.400 -0.032 0.000 0.841 138 E CB 0.704 30.391 29.700 -0.021 0.000 1.109 138 E HN 0.060 nan 8.360 nan 0.000 0.394 139 M N 2.721 122.291 119.600 -0.051 0.000 3.237 139 M HA 0.116 4.595 4.480 -0.002 0.000 0.266 139 M C -0.693 175.597 176.300 -0.017 0.000 1.456 139 M CA 0.465 55.720 55.300 -0.074 0.000 1.593 139 M CB -0.940 31.587 32.600 -0.122 0.000 1.129 139 M HN 0.374 nan 8.290 nan 0.000 0.547 140 T N 1.029 115.576 114.554 -0.012 0.000 2.840 140 T HA 0.810 5.159 4.350 -0.002 0.000 0.287 140 T C 0.267 174.974 174.700 0.011 0.000 0.991 140 T CA -0.594 61.518 62.100 0.020 0.000 0.964 140 T CB 2.064 70.937 68.868 0.007 0.000 0.954 140 T HN 0.822 nan 8.240 nan 0.000 0.438 141 G N 1.622 110.443 108.800 0.035 0.000 2.315 141 G HA2 0.327 4.286 3.960 -0.002 0.000 0.294 141 G HA3 0.327 4.286 3.960 -0.002 0.000 0.294 141 G C -0.556 174.359 174.900 0.025 0.000 1.300 141 G CA -0.595 44.513 45.100 0.014 0.000 0.843 141 G HN 0.363 nan 8.290 nan 0.000 0.527 142 E N -0.406 119.790 120.200 -0.007 0.000 2.472 142 E HA 0.117 4.466 4.350 -0.002 0.000 0.196 142 E C 0.680 177.217 176.600 -0.106 0.000 1.033 142 E CA 0.480 56.856 56.400 -0.041 0.000 0.886 142 E CB 0.584 30.253 29.700 -0.052 0.000 0.944 142 E HN 0.447 nan 8.360 nan 0.000 0.492 143 K N 0.961 121.326 120.400 -0.059 0.000 3.123 143 K HA 0.252 4.571 4.320 -0.002 0.000 0.209 143 K C -0.212 176.435 176.600 0.080 0.000 1.132 143 K CA -0.209 56.053 56.287 -0.041 0.000 0.992 143 K CB 1.101 33.663 32.500 0.102 0.000 0.773 143 K HN -0.103 nan 8.250 nan 0.000 0.458 144 I N 1.400 121.955 120.570 -0.024 0.000 2.677 144 I HA 0.456 4.624 4.170 -0.002 0.000 0.305 144 I C 0.403 176.323 176.117 -0.328 0.000 0.988 144 I CA -0.700 60.460 61.300 -0.233 0.000 1.260 144 I CB 1.305 39.072 38.000 -0.389 0.000 1.410 144 I HN 0.127 nan 8.210 nan 0.000 0.523 145 A N 4.558 127.071 122.820 -0.512 0.000 2.475 145 A HA 0.565 4.884 4.320 -0.002 0.000 0.301 145 A C -1.615 175.682 177.584 -0.478 0.000 1.059 145 A CA -0.527 51.269 52.037 -0.401 0.000 0.710 145 A CB 1.412 20.223 19.000 -0.316 0.000 1.288 145 A HN 0.587 nan 8.150 nan 0.000 0.408 146 Y N 1.840 121.976 120.300 -0.274 0.000 2.320 146 Y HA 0.579 5.127 4.550 -0.002 0.000 0.334 146 Y C -0.834 175.002 175.900 -0.107 0.000 1.055 146 Y CA -0.427 57.572 58.100 -0.168 0.000 1.143 146 Y CB 1.383 39.810 38.460 -0.054 0.000 1.193 146 Y HN 0.453 nan 8.280 nan 0.000 0.477 147 V N 7.848 127.250 119.914 -0.852 0.000 2.417 147 V HA 0.237 4.356 4.120 -0.002 0.000 0.291 147 V C -0.524 175.156 176.094 -0.690 0.000 1.024 147 V CA -0.985 61.061 62.300 -0.424 0.000 0.861 147 V CB 0.567 32.367 31.823 -0.039 0.000 0.985 147 V HN 0.751 nan 8.190 nan 0.000 0.436 148 Y N 5.698 125.851 120.300 -0.244 0.000 2.279 148 Y HA 0.157 4.707 4.550 -0.001 0.000 0.350 148 Y C -1.128 174.802 175.900 0.051 0.000 1.288 148 Y CA -0.940 57.132 58.100 -0.047 0.000 1.547 148 Y CB 0.263 38.739 38.460 0.027 0.000 1.381 148 Y HN 0.447 nan 8.280 nan 0.000 0.630 149 P HA -0.080 nan 4.420 nan 0.000 0.237 149 P C 0.153 177.656 177.300 0.339 0.000 1.178 149 P CA 1.185 64.480 63.100 0.325 0.000 0.766 149 P CB 0.004 31.930 31.700 0.377 0.000 0.876 150 D N -0.538 120.122 120.400 0.432 0.000 2.349 150 D HA -0.107 4.532 4.640 -0.002 0.000 0.224 150 D C 0.380 176.834 176.300 0.256 0.000 1.029 150 D CA 0.073 54.284 54.000 0.352 0.000 0.879 150 D CB -0.904 40.125 40.800 0.381 0.000 0.906 150 D HN 0.141 nan 8.370 nan 0.000 0.528 151 E N -1.242 119.116 120.200 0.262 0.000 2.791 151 E HA -0.325 4.023 4.350 -0.002 0.000 0.271 151 E C 0.950 177.679 176.600 0.216 0.000 1.044 151 E CA 0.896 57.430 56.400 0.224 0.000 0.814 151 E CB -1.126 28.672 29.700 0.163 0.000 1.400 151 E HN 0.480 nan 8.360 nan 0.000 0.423 152 R N -0.612 120.037 120.500 0.249 0.000 2.871 152 R HA 0.069 4.408 4.340 -0.002 0.000 0.176 152 R C -0.033 176.426 176.300 0.265 0.000 0.830 152 R CA 0.767 57.001 56.100 0.223 0.000 1.160 152 R CB 0.691 31.094 30.300 0.171 0.000 1.614 152 R HN 0.010 nan 8.270 nan 0.000 0.596 153 T N 1.302 116.040 114.554 0.307 0.000 2.832 153 T HA 0.693 5.042 4.350 -0.002 0.000 0.296 153 T C -0.544 174.419 174.700 0.438 0.000 0.968 153 T CA 0.143 62.435 62.100 0.320 0.000 1.107 153 T CB 1.534 70.551 68.868 0.248 0.000 0.916 153 T HN 0.380 nan 8.240 nan 0.000 0.517 154 A N 3.054 126.083 122.820 0.348 0.000 2.556 154 A HA 0.804 5.123 4.320 -0.002 0.000 0.294 154 A C -1.399 176.307 177.584 0.202 0.000 1.091 154 A CA -0.869 51.314 52.037 0.242 0.000 0.704 154 A CB 1.291 20.332 19.000 0.067 0.000 1.300 154 A HN 0.778 nan 8.150 nan 0.000 0.406 155 L N 1.847 123.184 121.223 0.189 0.000 2.342 155 L HA 0.467 4.806 4.340 -0.002 0.000 0.276 155 L C -1.341 175.680 176.870 0.251 0.000 0.997 155 L CA -0.520 54.461 54.840 0.236 0.000 0.838 155 L CB 1.340 43.549 42.059 0.251 0.000 1.224 155 L HN 0.757 nan 8.230 nan 0.000 0.416 156 Y N 2.948 123.237 120.300 -0.019 0.000 2.350 156 Y HA 0.839 5.388 4.550 -0.002 0.000 0.338 156 Y C 0.164 176.087 175.900 0.039 0.000 0.961 156 Y CA -0.294 57.711 58.100 -0.158 0.000 1.100 156 Y CB 1.892 40.026 38.460 -0.543 0.000 1.179 156 Y HN 0.668 nan 8.280 nan 0.000 0.454 157 G N 4.975 113.716 108.800 -0.099 0.000 2.470 157 G HA2 0.020 3.979 3.960 -0.002 0.000 0.145 157 G HA3 0.020 3.979 3.960 -0.002 0.000 0.145 157 G C -1.539 173.415 174.900 0.091 0.000 1.223 157 G CA -1.011 43.987 45.100 -0.170 0.000 1.058 157 G HN 0.612 nan 8.290 nan 0.000 0.469 158 K N 0.410 120.833 120.400 0.039 0.000 2.276 158 K HA 0.622 4.941 4.320 -0.002 0.000 0.285 158 K C -1.342 175.295 176.600 0.062 0.000 1.062 158 K CA -0.240 56.080 56.287 0.054 0.000 0.918 158 K CB 0.176 32.654 32.500 -0.038 0.000 1.055 158 K HN 0.206 nan 8.250 nan 0.000 0.477 159 F N 3.944 123.862 119.950 -0.054 0.000 2.588 159 F HA 0.516 5.041 4.527 -0.003 0.000 0.314 159 F C -0.149 175.622 175.800 -0.049 0.000 1.069 159 F CA -0.899 57.074 58.000 -0.046 0.000 0.931 159 F CB 1.549 40.521 39.000 -0.047 0.000 1.260 159 F HN 0.250 nan 8.300 nan 0.000 0.465 160 I N 1.710 122.344 120.570 0.107 0.000 2.468 160 I HA 0.224 4.393 4.170 -0.002 0.000 0.284 160 I C -0.697 175.437 176.117 0.029 0.000 1.038 160 I CA -0.569 60.756 61.300 0.042 0.000 1.083 160 I CB 1.562 39.562 38.000 -0.001 0.000 1.223 160 I HN 0.612 nan 8.210 nan 0.000 0.443 161 D N 5.331 125.745 120.400 0.024 0.000 2.708 161 D HA -0.203 4.436 4.640 -0.002 0.000 0.236 161 D C 1.127 177.434 176.300 0.011 0.000 1.146 161 D CA 1.759 55.759 54.000 0.001 0.000 0.662 161 D CB -0.665 40.124 40.800 -0.018 0.000 1.059 161 D HN 1.122 nan 8.370 nan 0.000 0.428 162 G N -0.274 108.569 108.800 0.072 0.000 2.179 162 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.260 162 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.260 162 G C 0.118 175.135 174.900 0.194 0.000 0.977 162 G CA 0.522 45.697 45.100 0.126 0.000 0.641 162 G HN 0.700 nan 8.290 nan 0.000 0.533 163 E N 0.223 120.452 120.200 0.048 0.000 2.200 163 E HA 0.562 4.911 4.350 -0.002 0.000 0.283 163 E C 0.683 177.149 176.600 -0.224 0.000 1.015 163 E CA -0.838 55.466 56.400 -0.160 0.000 0.819 163 E CB 0.361 29.892 29.700 -0.283 0.000 1.081 163 E HN 0.344 nan 8.360 nan 0.000 0.397 164 M N 6.575 125.923 119.600 -0.421 0.000 2.194 164 M HA 0.075 4.554 4.480 -0.002 0.000 0.347 164 M C -0.142 175.891 176.300 -0.445 0.000 1.439 164 M CA -0.299 54.402 55.300 -0.998 0.000 1.131 164 M CB 0.468 32.632 32.600 -0.727 0.000 1.733 164 M HN 0.683 nan 8.290 nan 0.000 0.467 165 I N 2.787 123.093 120.570 -0.441 0.000 2.628 165 I HA 0.147 4.315 4.170 -0.002 0.000 0.255 165 I C 0.558 176.590 176.117 -0.141 0.000 1.119 165 I CA 1.097 62.288 61.300 -0.181 0.000 1.448 165 I CB -0.504 37.417 38.000 -0.131 0.000 1.133 165 I HN 0.700 nan 8.210 nan 0.000 0.438 166 E N 0.909 120.992 120.200 -0.194 0.000 2.542 166 E HA 0.456 4.805 4.350 -0.002 0.000 0.298 166 E C -0.692 175.853 176.600 -0.093 0.000 0.980 166 E CA -0.233 56.108 56.400 -0.099 0.000 0.792 166 E CB 1.179 30.833 29.700 -0.075 0.000 1.463 166 E HN 0.199 nan 8.360 nan 0.000 0.389 167 G N 3.828 112.607 108.800 -0.035 0.000 2.370 167 G HA2 0.362 4.321 3.960 -0.002 0.000 0.317 167 G HA3 0.362 4.321 3.960 -0.002 0.000 0.317 167 G C -0.607 174.403 174.900 0.184 0.000 1.162 167 G CA -0.544 44.611 45.100 0.092 0.000 0.922 167 G HN 0.289 nan 8.290 nan 0.000 0.454 168 K N 1.710 122.199 120.400 0.148 0.000 2.156 168 K HA 0.301 4.620 4.320 -0.002 0.000 0.271 168 K C -0.335 176.403 176.600 0.231 0.000 0.995 168 K CA -0.865 55.518 56.287 0.161 0.000 0.890 168 K CB 2.315 34.864 32.500 0.081 0.000 1.073 168 K HN 0.353 nan 8.250 nan 0.000 0.454 169 L N 2.646 124.041 121.223 0.286 0.000 2.499 169 L HA 0.158 4.497 4.340 -0.002 0.000 0.273 169 L C -0.565 176.422 176.870 0.194 0.000 1.195 169 L CA 0.974 55.979 54.840 0.275 0.000 0.882 169 L CB 0.089 42.334 42.059 0.309 0.000 1.133 169 L HN 0.828 nan 8.230 nan 0.000 0.483 170 A N 3.140 126.062 122.820 0.169 0.000 2.593 170 A HA 0.829 5.148 4.320 -0.002 0.000 0.290 170 A C -0.724 176.979 177.584 0.198 0.000 1.126 170 A CA -0.569 51.561 52.037 0.154 0.000 0.695 170 A CB 1.420 20.439 19.000 0.033 0.000 1.290 170 A HN 0.586 nan 8.150 nan 0.000 0.414 171 T N 1.329 116.025 114.554 0.237 0.000 2.807 171 T HA 0.467 4.816 4.350 -0.002 0.000 0.279 171 T C -0.626 174.272 174.700 0.330 0.000 0.993 171 T CA -0.271 61.978 62.100 0.247 0.000 0.970 171 T CB 1.052 70.022 68.868 0.169 0.000 0.950 171 T HN 0.657 nan 8.240 nan 0.000 0.441 172 L N 4.977 126.397 121.223 0.329 0.000 2.385 172 L HA 0.265 4.604 4.340 -0.002 0.000 0.281 172 L C 1.022 177.935 176.870 0.073 0.000 1.106 172 L CA 0.157 55.089 54.840 0.154 0.000 0.856 172 L CB 0.024 42.192 42.059 0.182 0.000 1.186 172 L HN 0.635 nan 8.230 nan 0.000 0.453 173 M N 2.084 121.697 119.600 0.021 0.000 2.357 173 M HA 0.169 4.648 4.480 -0.002 0.000 0.266 173 M C 0.691 176.985 176.300 -0.010 0.000 1.095 173 M CA 0.715 56.032 55.300 0.028 0.000 1.156 173 M CB -1.007 31.619 32.600 0.043 0.000 1.365 173 M HN 0.787 nan 8.290 nan 0.000 0.447 174 S N -0.623 115.049 115.700 -0.046 0.000 2.611 174 S HA 0.559 5.027 4.470 -0.002 0.000 0.268 174 S C -0.486 174.063 174.600 -0.086 0.000 1.156 174 S CA -0.734 57.418 58.200 -0.081 0.000 0.817 174 S CB 1.924 65.040 63.200 -0.140 0.000 1.122 174 S HN 0.267 nan 8.310 nan 0.000 0.466 175 T N -0.514 113.992 114.554 -0.081 0.000 2.863 175 T HA 0.798 5.146 4.350 -0.002 0.000 0.285 175 T C -1.528 173.112 174.700 -0.101 0.000 1.009 175 T CA -0.655 61.437 62.100 -0.012 0.000 0.989 175 T CB 1.668 70.573 68.868 0.060 0.000 1.004 175 T HN 0.601 nan 8.240 nan 0.000 0.455 176 E N 1.597 121.753 120.200 -0.073 0.000 2.216 176 E HA 0.286 4.634 4.350 -0.002 0.000 0.260 176 E C -0.197 176.427 176.600 0.041 0.000 0.880 176 E CA -0.620 55.729 56.400 -0.086 0.000 0.765 176 E CB 1.573 31.144 29.700 -0.214 0.000 1.174 176 E HN 0.966 nan 8.360 nan 0.000 0.417 177 E N 1.282 121.496 120.200 0.022 0.000 2.586 177 E HA -0.315 4.033 4.350 -0.002 0.000 0.259 177 E C 0.744 177.396 176.600 0.086 0.000 1.107 177 E CA 0.596 57.023 56.400 0.045 0.000 0.754 177 E CB -1.310 28.419 29.700 0.048 0.000 1.335 177 E HN 1.040 nan 8.360 nan 0.000 0.411 178 G N 0.382 109.245 108.800 0.106 0.000 2.225 178 G HA2 -0.401 3.557 3.960 -0.002 0.000 0.254 178 G HA3 -0.401 3.557 3.960 -0.002 0.000 0.254 178 G C 0.311 175.443 174.900 0.387 0.000 0.988 178 G CA 0.365 45.600 45.100 0.226 0.000 0.625 178 G HN 0.344 nan 8.290 nan 0.000 0.527 179 R N 2.035 122.678 120.500 0.238 0.000 2.265 179 R HA 0.484 4.823 4.340 -0.002 0.000 0.314 179 R C -2.262 174.150 176.300 0.186 0.000 1.053 179 R CA -1.711 54.491 56.100 0.169 0.000 0.931 179 R CB 1.100 31.473 30.300 0.123 0.000 1.024 179 R HN 0.148 nan 8.270 nan 0.000 0.457 180 P HA 0.092 nan 4.420 nan 0.000 0.276 180 P C -1.339 175.701 177.300 -0.434 0.000 1.230 180 P CA -0.187 62.744 63.100 -0.281 0.000 0.776 180 P CB 0.891 32.118 31.700 -0.788 0.000 0.888 181 H N 2.066 120.808 119.070 -0.547 0.000 2.638 181 H HA 0.439 4.994 4.556 -0.002 0.000 0.317 181 H C -0.336 174.722 175.328 -0.450 0.000 1.006 181 H CA -0.158 55.659 56.048 -0.386 0.000 1.222 181 H CB -0.017 29.644 29.762 -0.168 0.000 1.419 181 H HN 0.262 nan 8.280 nan 0.000 0.489 182 F N 0.846 120.723 119.950 -0.121 0.000 2.432 182 F HA 0.300 4.825 4.527 -0.002 0.000 0.329 182 F C 0.709 176.489 175.800 -0.034 0.000 1.076 182 F CA -0.689 57.224 58.000 -0.146 0.000 1.018 182 F CB 1.461 40.181 39.000 -0.466 0.000 1.201 182 F HN 0.411 nan 8.300 nan 0.000 0.489 183 E N 2.958 123.303 120.200 0.241 0.000 2.176 183 E HA 0.388 4.737 4.350 -0.002 0.000 0.267 183 E C -1.341 175.373 176.600 0.190 0.000 0.893 183 E CA -0.655 55.854 56.400 0.182 0.000 0.761 183 E CB 1.222 31.003 29.700 0.136 0.000 1.133 183 E HN 0.578 nan 8.360 nan 0.000 0.409 184 L N 4.380 125.712 121.223 0.180 0.000 2.416 184 L HA 0.173 4.511 4.340 -0.002 0.000 0.272 184 L C 0.660 177.610 176.870 0.133 0.000 1.161 184 L CA -0.272 54.669 54.840 0.167 0.000 0.845 184 L CB 0.575 42.728 42.059 0.157 0.000 1.119 184 L HN 0.566 nan 8.230 nan 0.000 0.464 185 M N 3.785 123.463 119.600 0.131 0.000 2.228 185 M HA 0.315 4.793 4.480 -0.002 0.000 0.326 185 M C -1.833 174.522 176.300 0.092 0.000 1.122 185 M CA -1.750 53.616 55.300 0.111 0.000 1.161 185 M CB 0.010 32.683 32.600 0.121 0.000 1.437 185 M HN 0.326 nan 8.290 nan 0.000 0.465 186 P HA 0.338 nan 4.420 nan 0.000 0.272 186 P C 0.534 177.867 177.300 0.056 0.000 1.240 186 P CA 0.116 63.252 63.100 0.059 0.000 0.791 186 P CB 0.599 32.329 31.700 0.049 0.000 0.978 187 G N 0.576 109.401 108.800 0.041 0.000 2.184 187 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.206 187 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.206 187 G C 0.332 175.242 174.900 0.016 0.000 0.995 187 G CA 0.091 45.209 45.100 0.030 0.000 0.651 187 G HN 0.592 nan 8.290 nan 0.000 0.511 188 N N -0.339 118.371 118.700 0.017 0.000 2.721 188 N HA -0.165 4.574 4.740 -0.002 0.000 0.249 188 N C 0.275 175.760 175.510 -0.042 0.000 1.072 188 N CA 1.123 54.170 53.050 -0.005 0.000 0.710 188 N CB -1.354 37.125 38.487 -0.013 0.000 0.993 188 N HN 0.659 nan 8.380 nan 0.000 0.547 189 S N 0.349 116.033 115.700 -0.027 0.000 2.466 189 S HA 0.337 4.806 4.470 -0.002 0.000 0.286 189 S C 0.384 174.868 174.600 -0.193 0.000 1.221 189 S CA -0.355 57.777 58.200 -0.114 0.000 1.091 189 S CB 0.743 63.998 63.200 0.092 0.000 0.956 189 S HN 0.196 nan 8.310 nan 0.000 0.501 190 V N 4.636 124.270 119.914 -0.466 0.000 2.876 190 V HA 0.609 4.728 4.120 -0.002 0.000 0.312 190 V C -1.198 174.516 176.094 -0.633 0.000 1.085 190 V CA -0.833 61.271 62.300 -0.325 0.000 0.945 190 V CB 1.662 33.409 31.823 -0.127 0.000 1.017 190 V HN 0.789 nan 8.190 nan 0.000 0.428 191 Y N 1.595 121.899 120.300 0.008 0.000 2.581 191 Y HA 0.789 5.337 4.550 -0.003 0.000 0.345 191 Y C -0.097 175.773 175.900 -0.050 0.000 1.036 191 Y CA -0.911 57.148 58.100 -0.068 0.000 1.042 191 Y CB 2.124 40.525 38.460 -0.098 0.000 1.289 191 Y HN 0.922 nan 8.280 nan 0.000 0.471 192 H N -1.418 117.667 119.070 0.026 0.000 2.980 192 H HA 0.506 5.061 4.556 -0.002 0.000 0.367 192 H C -1.546 173.766 175.328 -0.027 0.000 1.206 192 H CA -1.368 54.653 56.048 -0.045 0.000 1.126 192 H CB 1.201 30.930 29.762 -0.054 0.000 1.838 192 H HN 0.508 nan 8.280 nan 0.000 0.552 193 F N 1.721 121.634 119.950 -0.062 0.000 2.608 193 F HA 0.210 4.736 4.527 -0.002 0.000 0.380 193 F C -0.034 175.774 175.800 0.013 0.000 1.083 193 F CA 0.419 58.371 58.000 -0.081 0.000 1.266 193 F CB 0.488 39.447 39.000 -0.069 0.000 1.076 193 F HN 0.818 nan 8.300 nan 0.000 0.574 194 D N 4.705 124.658 120.400 -0.745 0.000 3.453 194 D HA 0.046 4.685 4.640 -0.002 0.000 0.312 194 D C -0.662 175.339 176.300 -0.498 0.000 1.349 194 D CA -0.409 53.314 54.000 -0.462 0.000 0.739 194 D CB -0.110 40.507 40.800 -0.305 0.000 1.312 194 D HN 0.551 nan 8.370 nan 0.000 0.628 195 K N 0.757 120.639 120.400 -0.864 0.000 2.489 195 K HA 0.176 4.495 4.320 -0.002 0.000 0.278 195 K C 0.561 177.039 176.600 -0.204 0.000 1.000 195 K CA -0.072 55.952 56.287 -0.438 0.000 1.012 195 K CB 0.511 32.773 32.500 -0.397 0.000 0.903 195 K HN 0.324 nan 8.250 nan 0.000 0.485 196 S N 2.189 117.822 115.700 -0.110 0.000 2.596 196 S HA 0.149 4.617 4.470 -0.002 0.000 0.260 196 S C 0.379 174.930 174.600 -0.083 0.000 1.336 196 S CA -0.211 57.931 58.200 -0.098 0.000 0.993 196 S CB 1.062 64.196 63.200 -0.110 0.000 0.923 196 S HN 0.756 nan 8.310 nan 0.000 0.567 197 T N -2.374 112.134 114.554 -0.078 0.000 2.718 197 T HA 0.493 4.842 4.350 -0.002 0.000 0.267 197 T C 1.336 175.997 174.700 -0.064 0.000 0.957 197 T CA -0.125 61.940 62.100 -0.058 0.000 1.025 197 T CB 0.513 69.355 68.868 -0.043 0.000 1.355 197 T HN 0.910 nan 8.240 nan 0.000 0.572 198 S N 0.144 115.814 115.700 -0.050 0.000 2.447 198 S HA -0.045 4.424 4.470 -0.002 0.000 0.233 198 S C 1.751 176.322 174.600 -0.049 0.000 1.006 198 S CA 1.085 59.254 58.200 -0.053 0.000 0.957 198 S CB -0.814 62.360 63.200 -0.042 0.000 0.773 198 S HN 1.008 nan 8.310 nan 0.000 0.507 199 S N -1.445 114.231 115.700 -0.041 0.000 2.632 199 S HA 0.348 4.817 4.470 -0.002 0.000 0.237 199 S C 0.192 174.776 174.600 -0.027 0.000 1.037 199 S CA -0.125 58.061 58.200 -0.023 0.000 1.009 199 S CB -0.145 63.050 63.200 -0.010 0.000 0.974 199 S HN 0.536 nan 8.310 nan 0.000 0.544 200 C N 1.318 120.582 119.300 -0.059 0.000 2.364 200 C HA 0.651 5.109 4.460 -0.002 0.000 0.324 200 C C 1.363 176.263 174.990 -0.151 0.000 1.234 200 C CA -0.964 58.006 59.018 -0.080 0.000 1.417 200 C CB -0.120 27.590 27.740 -0.051 0.000 2.101 200 C HN 0.695 nan 8.230 nan 0.000 0.466 201 I N 3.804 124.209 120.570 -0.274 0.000 2.584 201 I HA 0.151 4.320 4.170 -0.002 0.000 0.255 201 I C 0.782 176.788 176.117 -0.184 0.000 1.145 201 I CA 1.112 62.191 61.300 -0.368 0.000 1.462 201 I CB 0.214 37.731 38.000 -0.804 0.000 1.102 201 I HN 0.717 nan 8.210 nan 0.000 0.433 202 S N -1.812 113.822 115.700 -0.110 0.000 2.586 202 S HA 0.127 4.596 4.470 -0.002 0.000 0.277 202 S C 0.488 175.097 174.600 0.016 0.000 1.131 202 S CA -0.036 58.175 58.200 0.017 0.000 0.848 202 S CB 0.969 64.264 63.200 0.158 0.000 1.091 202 S HN 0.287 nan 8.310 nan 0.000 0.453 203 T N 0.252 114.830 114.554 0.041 0.000 3.088 203 T HA 0.252 4.601 4.350 -0.002 0.000 0.259 203 T C 0.320 175.066 174.700 0.077 0.000 1.122 203 T CA 0.336 62.477 62.100 0.068 0.000 1.095 203 T CB -0.446 68.501 68.868 0.131 0.000 0.930 203 T HN 0.531 nan 8.240 nan 0.000 0.508 204 N N 0.784 119.524 118.700 0.067 0.000 2.733 204 N HA 0.452 5.191 4.740 -0.002 0.000 0.271 204 N C 0.826 176.378 175.510 0.069 0.000 1.720 204 N CA 0.116 53.202 53.050 0.061 0.000 0.803 204 N CB 1.468 39.977 38.487 0.037 0.000 1.208 204 N HN 0.288 nan 8.380 nan 0.000 0.498 205 A N 0.445 123.323 122.820 0.096 0.000 2.024 205 A HA -0.074 4.245 4.320 -0.002 0.000 0.220 205 A C 1.702 179.286 177.584 0.001 0.000 1.164 205 A CA 1.101 53.215 52.037 0.128 0.000 0.643 205 A CB -0.143 19.005 19.000 0.247 0.000 0.806 205 A HN 0.476 nan 8.150 nan 0.000 0.451 206 L N -1.056 120.186 121.223 0.033 0.000 2.640 206 L HA 0.265 4.604 4.340 -0.002 0.000 0.230 206 L C 0.156 177.032 176.870 0.011 0.000 1.123 206 L CA -0.391 54.457 54.840 0.014 0.000 0.900 206 L CB 0.137 42.223 42.059 0.045 0.000 1.146 206 L HN 0.299 nan 8.230 nan 0.000 0.484 207 L N 2.432 123.669 121.223 0.022 0.000 2.261 207 L HA 0.478 4.817 4.340 -0.002 0.000 0.289 207 L C -2.369 174.560 176.870 0.099 0.000 1.059 207 L CA -1.772 53.102 54.840 0.058 0.000 0.816 207 L CB 0.402 42.490 42.059 0.050 0.000 1.191 207 L HN -0.213 nan 8.230 nan 0.000 0.431 208 P HA 0.082 nan 4.420 nan 0.000 0.274 208 P C -1.068 176.360 177.300 0.214 0.000 1.246 208 P CA -0.351 62.823 63.100 0.123 0.000 0.795 208 P CB 0.479 32.239 31.700 0.100 0.000 1.006 209 D N 2.002 122.541 120.400 0.231 0.000 2.351 209 D HA 0.043 4.682 4.640 -0.002 0.000 0.251 209 D C -1.454 174.954 176.300 0.181 0.000 1.137 209 D CA -1.761 52.391 54.000 0.252 0.000 0.879 209 D CB 0.990 42.082 40.800 0.487 0.000 1.181 209 D HN 0.161 nan 8.370 nan 0.000 0.448 210 P HA -0.129 nan 4.420 nan 0.000 0.222 210 P C 1.331 178.626 177.300 -0.008 0.000 1.153 210 P CA 0.696 63.831 63.100 0.057 0.000 0.798 210 P CB 0.047 31.781 31.700 0.057 0.000 0.796 211 Y N 1.684 121.819 120.300 -0.274 0.000 2.220 211 Y HA -0.084 4.465 4.550 -0.002 0.000 0.291 211 Y C 2.655 178.490 175.900 -0.107 0.000 1.129 211 Y CA 1.700 59.599 58.100 -0.335 0.000 1.161 211 Y CB -0.419 37.528 38.460 -0.856 0.000 0.997 211 Y HN -0.117 nan 8.280 nan 0.000 0.522 212 E N 0.012 120.327 120.200 0.192 0.000 2.110 212 E HA -0.221 4.127 4.350 -0.002 0.000 0.193 212 E C 2.188 178.769 176.600 -0.031 0.000 0.988 212 E CA 1.647 58.073 56.400 0.044 0.000 0.804 212 E CB -0.244 29.557 29.700 0.167 0.000 0.745 212 E HN 0.598 nan 8.360 nan 0.000 0.458 213 S N 0.114 115.824 115.700 0.018 0.000 2.442 213 S HA -0.145 4.324 4.470 -0.002 0.000 0.236 213 S C 1.564 176.153 174.600 -0.018 0.000 1.007 213 S CA 1.118 59.328 58.200 0.017 0.000 0.965 213 S CB -0.191 63.036 63.200 0.046 0.000 0.773 213 S HN 0.318 nan 8.310 nan 0.000 0.504 214 E N 0.465 120.616 120.200 -0.082 0.000 2.481 214 E HA 0.126 4.475 4.350 -0.002 0.000 0.195 214 E C 1.984 178.519 176.600 -0.109 0.000 1.047 214 E CA 0.179 56.522 56.400 -0.095 0.000 0.867 214 E CB 0.106 29.723 29.700 -0.138 0.000 0.858 214 E HN 0.564 nan 8.360 nan 0.000 0.513 215 R N -0.092 120.325 120.500 -0.138 0.000 2.342 215 R HA 0.115 4.454 4.340 -0.002 0.000 0.204 215 R C 0.418 176.689 176.300 -0.048 0.000 0.882 215 R CA 0.200 56.221 56.100 -0.132 0.000 1.041 215 R CB 1.285 31.435 30.300 -0.250 0.000 1.188 215 R HN -0.033 nan 8.270 nan 0.000 0.598 216 V N -1.942 117.964 119.914 -0.014 0.000 3.130 216 V HA 0.666 4.785 4.120 -0.002 0.000 0.310 216 V C -1.280 174.894 176.094 0.134 0.000 1.158 216 V CA -1.315 60.987 62.300 0.002 0.000 1.029 216 V CB 1.683 33.456 31.823 -0.084 0.000 1.057 216 V HN 0.209 nan 8.190 nan 0.000 0.436 217 Y N -0.079 120.244 120.300 0.039 0.000 2.615 217 Y HA 0.921 5.470 4.550 -0.002 0.000 0.341 217 Y C -1.137 174.825 175.900 0.104 0.000 1.089 217 Y CA -1.526 56.599 58.100 0.043 0.000 1.049 217 Y CB 1.608 40.080 38.460 0.019 0.000 1.296 217 Y HN 0.527 nan 8.280 nan 0.000 0.470 218 V N 1.960 122.006 119.914 0.219 0.000 2.472 218 V HA 0.928 5.047 4.120 -0.002 0.000 0.290 218 V C -0.037 176.195 176.094 0.231 0.000 1.037 218 V CA 0.126 62.519 62.300 0.154 0.000 0.908 218 V CB 0.684 32.555 31.823 0.081 0.000 0.985 218 V HN 1.189 nan 8.190 nan 0.000 0.454 219 A N 3.099 126.048 122.820 0.215 0.000 2.557 219 A HA 0.661 4.979 4.320 -0.002 0.000 0.292 219 A C -0.606 177.065 177.584 0.144 0.000 1.139 219 A CA -0.685 51.408 52.037 0.093 0.000 0.665 219 A CB 0.989 19.896 19.000 -0.155 0.000 1.285 219 A HN 0.755 nan 8.150 nan 0.000 0.433 220 E N 0.785 121.019 120.200 0.057 0.000 2.415 220 E HA 0.286 4.634 4.350 -0.002 0.000 0.263 220 E C 0.354 177.080 176.600 0.209 0.000 0.995 220 E CA 0.234 56.690 56.400 0.093 0.000 0.915 220 E CB 0.455 30.176 29.700 0.035 0.000 0.951 220 E HN 0.645 nan 8.360 nan 0.000 0.449 221 S N 3.513 119.322 115.700 0.181 0.000 2.573 221 S HA 0.020 4.489 4.470 -0.002 0.000 0.277 221 S C 1.202 175.895 174.600 0.155 0.000 1.346 221 S CA -0.404 57.902 58.200 0.177 0.000 1.034 221 S CB 0.450 63.653 63.200 0.004 0.000 0.879 221 S HN 0.624 nan 8.310 nan 0.000 0.528 222 L N 3.234 124.552 121.223 0.158 0.000 2.492 222 L HA 0.221 4.560 4.340 -0.002 0.000 0.223 222 L C 0.320 177.202 176.870 0.021 0.000 1.132 222 L CA 0.254 55.149 54.840 0.092 0.000 0.850 222 L CB -0.254 41.864 42.059 0.097 0.000 0.966 222 L HN 0.588 nan 8.230 nan 0.000 0.454 223 I N 0.667 121.227 120.570 -0.018 0.000 2.416 223 I HA -0.016 4.153 4.170 -0.002 0.000 0.288 223 I C 0.967 177.063 176.117 -0.036 0.000 1.051 223 I CA -0.203 61.070 61.300 -0.045 0.000 1.375 223 I CB 1.048 38.990 38.000 -0.097 0.000 1.407 223 I HN 0.117 nan 8.210 nan 0.000 0.516 224 S N 4.031 119.719 115.700 -0.021 0.000 2.546 224 S HA 0.006 4.474 4.470 -0.002 0.000 0.290 224 S C 0.816 175.397 174.600 -0.031 0.000 1.290 224 S CA -0.278 57.914 58.200 -0.014 0.000 1.069 224 S CB 0.706 63.906 63.200 0.001 0.000 0.846 224 S HN 0.797 nan 8.310 nan 0.000 0.495 225 S N 1.074 116.758 115.700 -0.028 0.000 3.561 225 S HA -0.205 4.264 4.470 -0.002 0.000 0.318 225 S C 0.742 175.288 174.600 -0.089 0.000 1.181 225 S CA 0.693 58.870 58.200 -0.037 0.000 0.916 225 S CB -1.893 61.297 63.200 -0.017 0.000 0.966 225 S HN 1.563 nan 8.310 nan 0.000 0.550 226 A N -0.019 122.739 122.820 -0.103 0.000 2.500 226 A HA 0.638 4.957 4.320 -0.002 0.000 0.267 226 A C 1.518 179.032 177.584 -0.117 0.000 1.290 226 A CA 0.911 52.843 52.037 -0.174 0.000 0.928 226 A CB -0.467 18.413 19.000 -0.200 0.000 1.066 226 A HN 2.010 nan 8.150 nan 0.000 0.516 227 G N 0.173 108.937 108.800 -0.059 0.000 2.547 227 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.271 227 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.271 227 G C -0.141 174.760 174.900 0.002 0.000 1.209 227 G CA 0.238 45.325 45.100 -0.023 0.000 0.959 227 G HN 0.582 nan 8.290 nan 0.000 0.563 228 E N 0.382 120.590 120.200 0.013 0.000 2.349 228 E HA 0.529 4.878 4.350 -0.002 0.000 0.262 228 E C 0.629 177.241 176.600 0.020 0.000 1.088 228 E CA 0.138 56.564 56.400 0.044 0.000 0.899 228 E CB 1.184 30.910 29.700 0.045 0.000 1.044 228 E HN 0.925 nan 8.360 nan 0.000 0.420 229 G N 0.383 109.227 108.800 0.075 0.000 2.798 229 G HA2 0.523 4.482 3.960 -0.002 0.000 0.286 229 G HA3 0.523 4.482 3.960 -0.002 0.000 0.286 229 G C -1.836 172.997 174.900 -0.112 0.000 1.389 229 G CA -0.638 44.408 45.100 -0.089 0.000 0.894 229 G HN 0.297 nan 8.290 nan 0.000 0.488 230 L N -0.417 120.587 121.223 -0.365 0.000 2.329 230 L HA 0.870 5.209 4.340 -0.002 0.000 0.279 230 L C -1.526 174.956 176.870 -0.646 0.000 1.014 230 L CA -0.816 53.832 54.840 -0.321 0.000 0.814 230 L CB 1.246 43.148 42.059 -0.262 0.000 1.257 230 L HN 0.362 nan 8.230 nan 0.000 0.424 231 F N 1.404 121.046 119.950 -0.513 0.000 2.576 231 F HA 0.532 5.057 4.527 -0.002 0.000 0.313 231 F C 0.180 175.671 175.800 -0.516 0.000 1.078 231 F CA -0.660 56.975 58.000 -0.608 0.000 0.921 231 F CB 2.188 40.514 39.000 -1.124 0.000 1.232 231 F HN 0.503 nan 8.300 nan 0.000 0.459 232 S N 1.282 116.913 115.700 -0.115 0.000 2.549 232 S HA 0.252 4.721 4.470 -0.002 0.000 0.279 232 S C 0.603 175.290 174.600 0.145 0.000 1.321 232 S CA -0.672 57.517 58.200 -0.019 0.000 1.054 232 S CB 1.221 64.414 63.200 -0.010 0.000 0.899 232 S HN 0.762 nan 8.310 nan 0.000 0.497 233 K N 0.800 121.306 120.400 0.177 0.000 2.228 233 K HA 0.102 4.421 4.320 -0.002 0.000 0.202 233 K C 0.595 177.265 176.600 0.116 0.000 1.051 233 K CA 0.887 57.318 56.287 0.240 0.000 0.960 233 K CB -0.077 32.513 32.500 0.149 0.000 0.743 233 K HN 0.752 nan 8.250 nan 0.000 0.458 234 V N -3.841 116.110 119.914 0.062 0.000 3.159 234 V HA 0.660 4.778 4.120 -0.002 0.000 0.308 234 V C -0.949 175.157 176.094 0.019 0.000 1.190 234 V CA -1.572 60.745 62.300 0.029 0.000 1.037 234 V CB 1.505 33.329 31.823 0.001 0.000 1.060 234 V HN -0.047 nan 8.190 nan 0.000 0.437 235 A N 1.528 124.357 122.820 0.014 0.000 2.450 235 A HA 0.734 5.053 4.320 -0.002 0.000 0.255 235 A C 0.090 177.675 177.584 0.002 0.000 1.096 235 A CA 0.352 52.394 52.037 0.009 0.000 0.778 235 A CB 0.016 19.022 19.000 0.009 0.000 1.031 235 A HN 2.238 nan 8.150 nan 0.000 0.494 236 V N 0.243 120.156 119.914 -0.000 0.000 3.130 236 V HA 0.962 5.081 4.120 -0.002 0.000 0.310 236 V C 0.466 176.564 176.094 0.007 0.000 1.158 236 V CA -0.238 62.064 62.300 0.002 0.000 1.029 236 V CB 1.228 33.048 31.823 -0.005 0.000 1.057 236 V HN 1.279 nan 8.190 nan 0.000 0.436 237 G N 0.344 109.153 108.800 0.015 0.000 2.543 237 G HA2 0.684 4.643 3.960 -0.002 0.000 0.290 237 G HA3 0.684 4.643 3.960 -0.002 0.000 0.290 237 G C -2.837 172.075 174.900 0.019 0.000 1.310 237 G CA -1.661 43.449 45.100 0.017 0.000 1.025 237 G HN 0.710 nan 8.290 nan 0.000 0.502 238 P HA 0.112 nan 4.420 nan 0.000 0.269 238 P C -0.228 177.094 177.300 0.037 0.000 1.215 238 P CA -0.091 63.022 63.100 0.022 0.000 0.780 238 P CB 0.382 32.094 31.700 0.019 0.000 0.898 239 N N -2.353 116.373 118.700 0.042 0.000 2.829 239 N HA -0.113 4.626 4.740 -0.002 0.000 0.250 239 N C -0.750 174.815 175.510 0.092 0.000 1.090 239 N CA 1.038 54.127 53.050 0.066 0.000 0.781 239 N CB -2.314 36.213 38.487 0.066 0.000 1.124 239 N HN 0.384 nan 8.380 nan 0.000 0.559 240 T N 0.897 115.498 114.554 0.078 0.000 2.767 240 T HA 0.412 4.761 4.350 -0.002 0.000 0.288 240 T C 0.799 175.569 174.700 0.117 0.000 0.963 240 T CA -0.450 61.715 62.100 0.108 0.000 1.019 240 T CB 2.162 71.072 68.868 0.070 0.000 0.923 240 T HN -0.068 nan 8.240 nan 0.000 0.468 241 V N 5.742 125.773 119.914 0.195 0.000 2.521 241 V HA 0.066 4.184 4.120 -0.002 0.000 0.286 241 V C 0.896 177.068 176.094 0.130 0.000 1.034 241 V CA 0.193 62.587 62.300 0.156 0.000 1.045 241 V CB 0.652 32.601 31.823 0.210 0.000 0.974 241 V HN 0.884 nan 8.190 nan 0.000 0.480 242 M N 2.624 122.198 119.600 -0.043 0.000 2.638 242 M HA 0.243 4.722 4.480 -0.002 0.000 0.256 242 M C 0.668 176.823 176.300 -0.242 0.000 1.282 242 M CA 0.668 55.902 55.300 -0.111 0.000 1.155 242 M CB 0.573 33.107 32.600 -0.109 0.000 1.345 242 M HN 0.667 nan 8.290 nan 0.000 0.523 243 S N -0.688 114.782 115.700 -0.382 0.000 2.565 243 S HA 0.680 5.149 4.470 -0.002 0.000 0.269 243 S C -1.863 172.391 174.600 -0.576 0.000 1.153 243 S CA -0.646 57.292 58.200 -0.438 0.000 0.835 243 S CB 1.095 64.180 63.200 -0.192 0.000 1.122 243 S HN 0.098 nan 8.310 nan 0.000 0.462 244 F N 2.157 122.135 119.950 0.046 0.000 2.450 244 F HA 0.459 4.986 4.527 -0.001 0.000 0.332 244 F C -0.413 175.406 175.800 0.032 0.000 1.093 244 F CA -0.720 57.292 58.000 0.020 0.000 1.003 244 F CB 1.352 40.358 39.000 0.009 0.000 1.151 244 F HN 0.631 nan 8.300 nan 0.000 0.474 245 Y N 3.226 123.604 120.300 0.131 0.000 2.944 245 Y HA 0.270 4.818 4.550 -0.002 0.000 0.335 245 Y C -0.203 175.638 175.900 -0.099 0.000 1.075 245 Y CA -0.906 57.215 58.100 0.035 0.000 1.240 245 Y CB 0.040 38.518 38.460 0.029 0.000 1.167 245 Y HN 0.650 nan 8.280 nan 0.000 0.555 246 N N 2.146 120.794 118.700 -0.087 0.000 2.463 246 N HA 0.745 5.484 4.740 -0.002 0.000 0.270 246 N C -0.272 175.125 175.510 -0.188 0.000 1.205 246 N CA 0.418 53.287 53.050 -0.302 0.000 0.974 246 N CB 1.504 39.410 38.487 -0.968 0.000 1.197 246 N HN 0.701 nan 8.380 nan 0.000 0.504 247 G N -0.859 107.808 108.800 -0.222 0.000 2.342 247 G HA2 0.340 4.298 3.960 -0.002 0.000 0.297 247 G HA3 0.340 4.298 3.960 -0.002 0.000 0.297 247 G C -1.032 173.733 174.900 -0.225 0.000 1.313 247 G CA -0.268 44.666 45.100 -0.276 0.000 0.830 247 G HN 0.754 nan 8.290 nan 0.000 0.506 248 V N -1.718 118.062 119.914 -0.223 0.000 3.185 248 V HA 0.718 4.836 4.120 -0.002 0.000 0.305 248 V C 0.156 176.175 176.094 -0.125 0.000 1.090 248 V CA -0.611 61.593 62.300 -0.160 0.000 1.107 248 V CB 0.859 32.603 31.823 -0.132 0.000 1.061 248 V HN 0.730 nan 8.190 nan 0.000 0.480 249 R N 3.435 123.873 120.500 -0.103 0.000 2.288 249 R HA 0.750 5.088 4.340 -0.002 0.000 0.326 249 R C -0.280 175.963 176.300 -0.094 0.000 0.959 249 R CA -0.330 55.712 56.100 -0.097 0.000 0.834 249 R CB 1.283 31.539 30.300 -0.073 0.000 1.157 249 R HN 0.926 nan 8.270 nan 0.000 0.470 250 I N -1.980 118.519 120.570 -0.118 0.000 3.322 250 I HA 0.627 4.795 4.170 -0.002 0.000 0.313 250 I C 0.147 176.177 176.117 -0.145 0.000 1.129 250 I CA -1.106 60.127 61.300 -0.112 0.000 0.963 250 I CB 2.234 40.170 38.000 -0.106 0.000 1.273 250 I HN 0.388 nan 8.210 nan 0.000 0.473 251 T N -2.263 112.221 114.554 -0.117 0.000 2.899 251 T HA 0.328 4.677 4.350 -0.002 0.000 0.284 251 T C 0.911 175.515 174.700 -0.159 0.000 1.004 251 T CA -0.285 61.749 62.100 -0.111 0.000 1.043 251 T CB 0.772 69.617 68.868 -0.038 0.000 1.013 251 T HN 0.621 nan 8.240 nan 0.000 0.518 252 H N 0.102 119.134 119.070 -0.062 0.000 2.387 252 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 252 H C 2.231 177.511 175.328 -0.080 0.000 1.090 252 H CA 2.158 58.162 56.048 -0.074 0.000 1.332 252 H CB 0.075 29.801 29.762 -0.060 0.000 1.386 252 H HN 0.827 nan 8.280 nan 0.000 0.516 253 Q N 1.013 120.843 119.800 0.048 0.000 2.084 253 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 253 Q C 2.294 178.270 176.000 -0.041 0.000 0.978 253 Q CA 1.757 57.559 55.803 -0.002 0.000 0.844 253 Q CB 0.103 28.838 28.738 -0.004 0.000 0.898 253 Q HN 0.543 nan 8.270 nan 0.000 0.426 254 E N -0.721 119.446 120.200 -0.054 0.000 2.077 254 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 254 E C 1.893 178.432 176.600 -0.101 0.000 0.989 254 E CA 1.468 57.824 56.400 -0.072 0.000 0.800 254 E CB 0.067 29.723 29.700 -0.073 0.000 0.746 254 E HN 0.286 nan 8.360 nan 0.000 0.452 255 V N 1.624 121.464 119.914 -0.124 0.000 2.358 255 V HA -0.195 3.923 4.120 -0.002 0.000 0.246 255 V C 1.593 177.557 176.094 -0.216 0.000 1.047 255 V CA 2.050 64.246 62.300 -0.173 0.000 1.035 255 V CB -0.404 31.305 31.823 -0.190 0.000 0.658 255 V HN 0.281 nan 8.190 nan 0.000 0.452 256 D N -0.255 120.049 120.400 -0.160 0.000 2.317 256 D HA -0.039 4.599 4.640 -0.002 0.000 0.211 256 D C 1.997 178.196 176.300 -0.169 0.000 0.966 256 D CA 0.913 54.803 54.000 -0.184 0.000 0.876 256 D CB 0.050 40.793 40.800 -0.095 0.000 0.927 256 D HN 0.360 nan 8.370 nan 0.000 0.519 257 S N -0.144 115.479 115.700 -0.128 0.000 2.597 257 S HA 0.107 4.576 4.470 -0.002 0.000 0.224 257 S C 0.748 175.287 174.600 -0.102 0.000 0.955 257 S CA -0.429 57.713 58.200 -0.096 0.000 0.933 257 S CB 0.563 63.723 63.200 -0.066 0.000 0.788 257 S HN 0.318 nan 8.310 nan 0.000 0.488 258 R N 0.197 120.613 120.500 -0.140 0.000 2.939 258 R HA 0.569 4.908 4.340 -0.002 0.000 0.254 258 R C -1.770 174.434 176.300 -0.160 0.000 1.123 258 R CA -0.897 55.130 56.100 -0.122 0.000 1.020 258 R CB 0.468 30.707 30.300 -0.103 0.000 1.206 258 R HN -0.156 nan 8.270 nan 0.000 0.491 259 D N 0.203 120.546 120.400 -0.095 0.000 2.372 259 D HA 0.020 4.658 4.640 -0.002 0.000 0.243 259 D C 0.396 176.661 176.300 -0.058 0.000 1.121 259 D CA -0.172 53.794 54.000 -0.056 0.000 0.898 259 D CB 0.443 41.252 40.800 0.016 0.000 1.202 259 D HN 0.536 nan 8.370 nan 0.000 0.428 260 W N 1.447 122.724 121.300 -0.038 0.000 2.350 260 W HA -0.192 4.467 4.660 -0.002 0.000 0.289 260 W C 2.218 178.736 176.519 -0.002 0.000 1.215 260 W CA 1.108 58.425 57.345 -0.048 0.000 1.236 260 W CB -0.078 29.334 29.460 -0.081 0.000 1.130 260 W HN 0.547 nan 8.180 nan 0.000 0.541 261 A N -0.451 122.516 122.820 0.245 0.000 2.076 261 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 261 A C 1.758 179.423 177.584 0.135 0.000 1.160 261 A CA 1.186 53.331 52.037 0.181 0.000 0.653 261 A CB -0.703 18.369 19.000 0.121 0.000 0.801 261 A HN 0.360 nan 8.150 nan 0.000 0.455 262 L N -0.935 120.338 121.223 0.084 0.000 2.607 262 L HA 0.130 4.469 4.340 -0.002 0.000 0.228 262 L C 0.474 177.366 176.870 0.036 0.000 1.123 262 L CA -0.002 54.862 54.840 0.040 0.000 0.890 262 L CB -0.063 41.990 42.059 -0.009 0.000 1.103 262 L HN 0.227 nan 8.230 nan 0.000 0.468 263 N N 0.242 118.992 118.700 0.084 0.000 2.389 263 N HA 0.122 4.861 4.740 -0.002 0.000 0.260 263 N C 1.491 177.170 175.510 0.281 0.000 1.191 263 N CA 0.187 53.277 53.050 0.066 0.000 0.885 263 N CB 1.060 39.409 38.487 -0.230 0.000 1.162 263 N HN 0.129 nan 8.380 nan 0.000 0.512 264 G N 0.713 109.676 108.800 0.272 0.000 2.422 264 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.218 264 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.218 264 G C 1.233 176.298 174.900 0.274 0.000 1.140 264 G CA 0.538 45.839 45.100 0.335 0.000 0.775 264 G HN 0.231 nan 8.290 nan 0.000 0.545 265 N N 0.113 118.922 118.700 0.180 0.000 2.177 265 N HA 0.101 4.840 4.740 -0.002 0.000 0.218 265 N C 0.293 175.887 175.510 0.141 0.000 1.182 265 N CA 0.131 53.282 53.050 0.169 0.000 0.882 265 N CB 0.654 39.204 38.487 0.105 0.000 1.052 265 N HN 0.288 nan 8.380 nan 0.000 0.519 266 T N -0.174 114.425 114.554 0.075 0.000 2.870 266 T HA 0.402 4.751 4.350 -0.002 0.000 0.300 266 T C -0.007 174.626 174.700 -0.111 0.000 0.989 266 T CA -0.489 61.596 62.100 -0.025 0.000 1.139 266 T CB 1.359 70.191 68.868 -0.060 0.000 0.920 266 T HN -0.009 nan 8.240 nan 0.000 0.537 267 L N 2.728 123.792 121.223 -0.264 0.000 2.404 267 L HA 0.571 4.909 4.340 -0.002 0.000 0.272 267 L C 0.049 176.717 176.870 -0.336 0.000 0.980 267 L CA -0.435 54.123 54.840 -0.469 0.000 0.836 267 L CB 2.078 43.506 42.059 -1.051 0.000 1.238 267 L HN 0.847 nan 8.230 nan 0.000 0.408 268 S N 3.331 118.905 115.700 -0.209 0.000 2.537 268 S HA 0.174 4.642 4.470 -0.002 0.000 0.286 268 S C 0.767 175.288 174.600 -0.131 0.000 1.299 268 S CA -0.138 58.002 58.200 -0.100 0.000 1.067 268 S CB 0.429 63.678 63.200 0.080 0.000 0.864 268 S HN 0.736 nan 8.310 nan 0.000 0.494 269 L N 4.530 125.695 121.223 -0.098 0.000 2.269 269 L HA 0.407 4.745 4.340 -0.002 0.000 0.200 269 L C 0.236 177.108 176.870 0.003 0.000 1.069 269 L CA 1.613 56.412 54.840 -0.068 0.000 0.804 269 L CB -0.235 41.783 42.059 -0.069 0.000 0.987 269 L HN 0.903 nan 8.230 nan 0.000 0.468 270 D N -3.457 116.975 120.400 0.054 0.000 2.946 270 D HA 0.249 4.888 4.640 -0.002 0.000 0.337 270 D C 0.696 177.091 176.300 0.159 0.000 1.332 270 D CA 0.222 54.268 54.000 0.076 0.000 0.935 270 D CB 0.090 40.919 40.800 0.048 0.000 1.440 270 D HN -0.192 nan 8.370 nan 0.000 0.540 271 E N -1.271 118.977 120.200 0.080 0.000 2.409 271 E HA 0.171 4.520 4.350 -0.002 0.000 0.198 271 E C 1.602 178.274 176.600 0.120 0.000 1.024 271 E CA 1.986 58.404 56.400 0.029 0.000 0.861 271 E CB -1.091 28.595 29.700 -0.024 0.000 0.788 271 E HN 0.641 nan 8.360 nan 0.000 0.521 272 E N -0.714 119.579 120.200 0.156 0.000 2.413 272 E HA 0.269 4.618 4.350 -0.002 0.000 0.203 272 E C 1.022 177.682 176.600 0.100 0.000 0.957 272 E CA 0.748 57.231 56.400 0.138 0.000 0.950 272 E CB 0.612 30.348 29.700 0.060 0.000 0.957 272 E HN 0.358 nan 8.360 nan 0.000 0.497 273 T N -0.042 114.528 114.554 0.027 0.000 2.916 273 T HA 0.581 4.929 4.350 -0.002 0.000 0.298 273 T C -1.001 173.531 174.700 -0.281 0.000 1.031 273 T CA -0.384 61.641 62.100 -0.125 0.000 0.993 273 T CB 1.884 70.715 68.868 -0.063 0.000 1.045 273 T HN 0.122 nan 8.240 nan 0.000 0.454 274 V N 3.942 123.635 119.914 -0.368 0.000 2.495 274 V HA 0.519 4.638 4.120 -0.002 0.000 0.298 274 V C -0.122 175.839 176.094 -0.222 0.000 1.031 274 V CA -0.875 61.215 62.300 -0.351 0.000 0.871 274 V CB 1.672 33.239 31.823 -0.426 0.000 0.988 274 V HN 0.797 nan 8.190 nan 0.000 0.432 275 I N 3.885 124.333 120.570 -0.204 0.000 2.396 275 I HA 0.413 4.581 4.170 -0.002 0.000 0.292 275 I C -0.409 175.640 176.117 -0.113 0.000 0.999 275 I CA 0.159 61.369 61.300 -0.150 0.000 1.310 275 I CB 1.414 39.321 38.000 -0.155 0.000 1.404 275 I HN 0.613 nan 8.210 nan 0.000 0.496 276 D N 4.609 124.955 120.400 -0.091 0.000 2.601 276 D HA 0.466 5.105 4.640 -0.002 0.000 0.230 276 D C -1.217 175.015 176.300 -0.113 0.000 1.106 276 D CA -0.326 53.635 54.000 -0.065 0.000 0.873 276 D CB 2.541 43.292 40.800 -0.082 0.000 1.515 276 D HN 0.080 nan 8.370 nan 0.000 0.468 277 V N 4.489 124.329 119.914 -0.123 0.000 2.276 277 V HA 0.368 4.486 4.120 -0.002 0.000 0.268 277 V C -2.097 173.917 176.094 -0.133 0.000 1.032 277 V CA -1.173 60.964 62.300 -0.271 0.000 0.810 277 V CB 0.875 32.354 31.823 -0.574 0.000 1.060 277 V HN 0.444 nan 8.190 nan 0.000 0.446 278 P HA 0.270 nan 4.420 nan 0.000 0.276 278 P C -0.117 177.168 177.300 -0.025 0.000 1.252 278 P CA -0.410 62.680 63.100 -0.016 0.000 0.802 278 P CB 1.075 32.777 31.700 0.003 0.000 1.035 279 E N 1.624 121.798 120.200 -0.043 0.000 2.442 279 E HA 0.001 4.350 4.350 -0.002 0.000 0.262 279 E C -1.431 175.045 176.600 -0.207 0.000 1.004 279 E CA -0.690 55.672 56.400 -0.065 0.000 0.928 279 E CB 0.110 29.805 29.700 -0.009 0.000 0.937 279 E HN 0.389 nan 8.360 nan 0.000 0.446 280 P HA 0.084 nan 4.420 nan 0.000 0.263 280 P C 0.201 177.471 177.300 -0.050 0.000 1.448 280 P CA 0.224 63.277 63.100 -0.078 0.000 0.983 280 P CB -0.069 31.551 31.700 -0.133 0.000 1.481 281 Y N 1.398 121.710 120.300 0.020 0.000 2.583 281 Y HA -0.054 4.495 4.550 -0.002 0.000 0.293 281 Y C 2.204 178.069 175.900 -0.060 0.000 1.157 281 Y CA 0.174 58.258 58.100 -0.027 0.000 1.315 281 Y CB -0.529 37.770 38.460 -0.268 0.000 1.021 281 Y HN 0.104 nan 8.280 nan 0.000 0.536 282 N N -0.456 118.231 118.700 -0.022 0.000 2.571 282 N HA -0.129 4.610 4.740 -0.002 0.000 0.189 282 N C -0.382 175.034 175.510 -0.157 0.000 1.154 282 N CA 0.676 53.674 53.050 -0.086 0.000 0.907 282 N CB -0.528 37.856 38.487 -0.172 0.000 0.977 282 N HN 0.306 nan 8.380 nan 0.000 0.449 283 H N 0.217 119.380 119.070 0.155 0.000 2.467 283 H HA 0.222 4.777 4.556 -0.002 0.000 0.326 283 H C 1.002 176.438 175.328 0.179 0.000 1.094 283 H CA -0.686 55.444 56.048 0.136 0.000 1.253 283 H CB 2.624 32.431 29.762 0.076 0.000 1.439 283 H HN -0.200 nan 8.280 nan 0.000 0.479 284 V N 2.754 122.817 119.914 0.248 0.000 2.594 284 V HA -0.256 3.863 4.120 -0.002 0.000 0.253 284 V C 2.262 178.454 176.094 0.164 0.000 1.069 284 V CA 2.220 64.633 62.300 0.189 0.000 1.082 284 V CB -0.564 31.333 31.823 0.123 0.000 0.680 284 V HN 0.776 nan 8.190 nan 0.000 0.469 285 S N -0.714 115.085 115.700 0.165 0.000 2.474 285 S HA -0.114 4.355 4.470 -0.002 0.000 0.235 285 S C 1.745 176.427 174.600 0.138 0.000 0.997 285 S CA 0.798 59.069 58.200 0.118 0.000 0.949 285 S CB -0.142 63.103 63.200 0.076 0.000 0.766 285 S HN 0.503 nan 8.310 nan 0.000 0.517 286 K N -0.566 119.960 120.400 0.210 0.000 2.367 286 K HA 0.318 4.637 4.320 -0.002 0.000 0.195 286 K C -0.793 176.057 176.600 0.416 0.000 1.060 286 K CA 0.173 56.613 56.287 0.255 0.000 1.022 286 K CB 0.471 33.094 32.500 0.206 0.000 0.894 286 K HN 0.570 nan 8.250 nan 0.000 0.540 287 Y N 0.293 120.729 120.300 0.227 0.000 2.348 287 Y HA 0.164 4.712 4.550 -0.002 0.000 0.321 287 Y C -0.417 175.573 175.900 0.150 0.000 1.163 287 Y CA -1.485 56.721 58.100 0.177 0.000 1.070 287 Y CB 0.948 39.514 38.460 0.177 0.000 1.250 287 Y HN 0.112 nan 8.280 nan 0.000 0.425 288 C N 2.758 121.778 119.300 -0.466 0.000 3.489 288 C HA 0.724 5.183 4.460 -0.002 0.000 0.264 288 C C 1.575 176.331 174.990 -0.390 0.000 2.026 288 C CA 0.331 59.156 59.018 -0.321 0.000 1.705 288 C CB -0.554 27.140 27.740 -0.076 0.000 3.389 288 C HN 0.941 nan 8.230 nan 0.000 0.459 289 A N 1.858 124.215 122.820 -0.772 0.000 1.969 289 A HA 0.366 4.685 4.320 -0.002 0.000 0.218 289 A C 1.211 178.784 177.584 -0.019 0.000 1.169 289 A CA 1.679 53.564 52.037 -0.253 0.000 0.635 289 A CB -0.384 18.567 19.000 -0.083 0.000 0.810 289 A HN 1.283 nan 8.150 nan 0.000 0.445 290 S N -2.810 112.760 115.700 -0.217 0.000 2.579 290 S HA 0.689 5.158 4.470 -0.002 0.000 0.272 290 S C -0.335 174.324 174.600 0.099 0.000 1.141 290 S CA -0.628 57.587 58.200 0.024 0.000 0.843 290 S CB 1.215 64.332 63.200 -0.137 0.000 1.122 290 S HN 0.166 nan 8.310 nan 0.000 0.468 291 L N 0.762 121.995 121.223 0.017 0.000 3.086 291 L HA 0.388 4.727 4.340 -0.002 0.000 0.274 291 L C 2.081 178.740 176.870 -0.352 0.000 1.184 291 L CA 0.032 54.764 54.840 -0.180 0.000 1.002 291 L CB 0.046 42.025 42.059 -0.133 0.000 1.383 291 L HN 0.951 nan 8.230 nan 0.000 0.582 292 G N 0.410 109.087 108.800 -0.205 0.000 2.448 292 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 292 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 292 G C 1.359 176.007 174.900 -0.421 0.000 1.127 292 G CA 0.790 45.780 45.100 -0.184 0.000 0.766 292 G HN 0.606 nan 8.290 nan 0.000 0.552 293 H N 0.004 118.596 119.070 -0.797 0.000 2.561 293 H HA 0.163 4.718 4.556 -0.002 0.000 0.278 293 H C 1.335 176.561 175.328 -0.170 0.000 1.014 293 H CA 0.860 56.519 56.048 -0.648 0.000 1.211 293 H CB 0.061 29.467 29.762 -0.594 0.000 1.365 293 H HN 0.188 nan 8.280 nan 0.000 0.594 294 K N 0.924 120.990 120.400 -0.557 0.000 2.393 294 K HA 0.273 4.592 4.320 -0.002 0.000 0.193 294 K C 0.644 177.162 176.600 -0.137 0.000 1.026 294 K CA 0.318 56.424 56.287 -0.302 0.000 1.064 294 K CB 0.528 32.826 32.500 -0.337 0.000 0.833 294 K HN 0.305 nan 8.250 nan 0.000 0.521 295 A N 2.216 124.992 122.820 -0.072 0.000 2.409 295 A HA 0.211 4.530 4.320 -0.002 0.000 0.267 295 A C 0.141 177.794 177.584 0.115 0.000 1.127 295 A CA -0.391 51.624 52.037 -0.036 0.000 0.795 295 A CB 0.134 19.124 19.000 -0.016 0.000 1.061 295 A HN 0.107 nan 8.150 nan 0.000 0.502 296 N N 0.514 119.196 118.700 -0.030 0.000 2.424 296 N HA 0.206 4.945 4.740 -0.002 0.000 0.257 296 N C -0.142 175.253 175.510 -0.192 0.000 1.250 296 N CA -0.049 52.969 53.050 -0.053 0.000 0.946 296 N CB 0.432 38.810 38.487 -0.181 0.000 1.175 296 N HN 0.849 nan 8.380 nan 0.000 0.477 297 H N -0.934 117.755 119.070 -0.636 0.000 2.582 297 H HA 0.423 4.977 4.556 -0.002 0.000 0.345 297 H C -0.604 174.414 175.328 -0.517 0.000 1.104 297 H CA 0.117 55.648 56.048 -0.862 0.000 1.390 297 H CB 0.623 29.683 29.762 -1.170 0.000 1.461 297 H HN 0.293 nan 8.280 nan 0.000 0.551 298 S N 3.555 118.431 115.700 -1.374 0.000 2.541 298 S HA 0.230 4.698 4.470 -0.002 0.000 0.271 298 S C -0.168 173.652 174.600 -1.300 0.000 1.133 298 S CA -0.781 56.730 58.200 -1.148 0.000 0.876 298 S CB 0.442 63.318 63.200 -0.540 0.000 1.105 298 S HN 0.630 nan 8.310 nan 0.000 0.470 299 F N 1.934 121.430 119.950 -0.756 0.000 2.802 299 F HA 0.127 4.653 4.527 -0.002 0.000 0.300 299 F C 1.753 177.140 175.800 -0.688 0.000 1.168 299 F CA 0.478 57.981 58.000 -0.828 0.000 1.433 299 F CB 0.411 38.521 39.000 -1.483 0.000 1.115 299 F HN 0.650 nan 8.300 nan 0.000 0.582 300 T N -1.109 113.267 114.554 -0.298 0.000 3.514 300 T HA 0.310 4.659 4.350 -0.002 0.000 0.259 300 T C -2.448 172.152 174.700 -0.167 0.000 1.466 300 T CA -1.782 60.234 62.100 -0.140 0.000 1.562 300 T CB 0.200 69.053 68.868 -0.025 0.000 0.924 300 T HN -0.193 nan 8.240 nan 0.000 0.678 301 P HA 0.296 nan 4.420 nan 0.000 0.274 301 P C -0.043 177.169 177.300 -0.146 0.000 1.246 301 P CA -0.404 62.563 63.100 -0.222 0.000 0.795 301 P CB 0.955 32.505 31.700 -0.250 0.000 1.006 302 N N -0.897 117.714 118.700 -0.149 0.000 2.236 302 N HA 0.089 4.828 4.740 -0.002 0.000 0.196 302 N C -0.152 175.296 175.510 -0.104 0.000 1.114 302 N CA -0.004 52.981 53.050 -0.109 0.000 0.859 302 N CB -0.391 38.035 38.487 -0.102 0.000 0.982 302 N HN 0.217 nan 8.380 nan 0.000 0.493 303 C N 0.232 119.451 119.300 -0.135 0.000 3.154 303 C HA 0.777 5.236 4.460 -0.002 0.000 0.312 303 C C -0.331 174.570 174.990 -0.150 0.000 1.349 303 C CA -1.266 57.677 59.018 -0.125 0.000 1.518 303 C CB 1.210 28.860 27.740 -0.149 0.000 1.934 303 C HN 0.440 nan 8.230 nan 0.000 0.462 304 I N -1.476 119.024 120.570 -0.116 0.000 2.828 304 I HA 0.593 4.762 4.170 -0.002 0.000 0.302 304 I C -1.331 174.729 176.117 -0.095 0.000 1.101 304 I CA -0.793 60.440 61.300 -0.111 0.000 1.031 304 I CB 1.157 39.152 38.000 -0.008 0.000 1.231 304 I HN 0.623 nan 8.210 nan 0.000 0.427 305 Y N 1.770 122.103 120.300 0.055 0.000 2.425 305 Y HA 0.410 4.959 4.550 -0.002 0.000 0.331 305 Y C -0.045 175.899 175.900 0.073 0.000 1.157 305 Y CA 0.217 58.352 58.100 0.058 0.000 1.372 305 Y CB 0.630 39.099 38.460 0.016 0.000 1.253 305 Y HN 0.554 nan 8.280 nan 0.000 0.536 306 D N 1.659 122.223 120.400 0.274 0.000 2.645 306 D HA 0.341 4.980 4.640 -0.002 0.000 0.228 306 D C -0.651 175.796 176.300 0.244 0.000 1.148 306 D CA -0.682 53.451 54.000 0.223 0.000 0.860 306 D CB 1.418 42.347 40.800 0.215 0.000 1.548 306 D HN 0.255 nan 8.370 nan 0.000 0.460 307 M N 1.351 121.071 119.600 0.200 0.000 2.252 307 M HA 0.236 4.715 4.480 -0.002 0.000 0.333 307 M C -0.391 176.088 176.300 0.298 0.000 1.111 307 M CA 0.306 55.722 55.300 0.194 0.000 1.140 307 M CB -0.222 32.450 32.600 0.120 0.000 1.538 307 M HN 0.387 nan 8.290 nan 0.000 0.448 308 F N 0.822 120.843 119.950 0.119 0.000 2.615 308 F HA 0.466 4.992 4.527 -0.002 0.000 0.312 308 F C -1.208 174.600 175.800 0.014 0.000 1.119 308 F CA -0.827 57.249 58.000 0.127 0.000 0.979 308 F CB 1.351 40.525 39.000 0.289 0.000 1.266 308 F HN 0.178 nan 8.300 nan 0.000 0.444 309 V N 5.935 125.463 119.914 -0.644 0.000 2.311 309 V HA 0.278 4.397 4.120 -0.002 0.000 0.275 309 V C -0.336 175.420 176.094 -0.563 0.000 1.022 309 V CA -0.488 61.471 62.300 -0.570 0.000 0.830 309 V CB 0.752 31.951 31.823 -1.039 0.000 1.012 309 V HN 0.669 nan 8.190 nan 0.000 0.452 310 H N 8.174 127.111 119.070 -0.222 0.000 2.463 310 H HA 0.402 4.956 4.556 -0.002 0.000 0.332 310 H C -1.830 173.251 175.328 -0.413 0.000 1.127 310 H CA -2.030 53.854 56.048 -0.273 0.000 1.238 310 H CB 2.964 32.678 29.762 -0.079 0.000 1.478 310 H HN 0.308 nan 8.280 nan 0.000 0.499 311 P HA -0.068 nan 4.420 nan 0.000 0.225 311 P C 1.297 178.528 177.300 -0.116 0.000 1.156 311 P CA 0.897 63.708 63.100 -0.482 0.000 0.787 311 P CB 0.754 31.990 31.700 -0.774 0.000 0.802 312 R N -0.725 119.711 120.500 -0.108 0.000 2.103 312 R HA 0.126 4.465 4.340 -0.002 0.000 0.212 312 R C 2.087 178.197 176.300 -0.315 0.000 1.107 312 R CA 0.600 56.530 56.100 -0.283 0.000 1.025 312 R CB -0.400 29.526 30.300 -0.623 0.000 0.929 312 R HN 0.053 nan 8.270 nan 0.000 0.456 313 F N 0.842 120.780 119.950 -0.021 0.000 2.743 313 F HA 0.291 4.816 4.527 -0.002 0.000 0.297 313 F C 1.458 177.226 175.800 -0.054 0.000 1.131 313 F CA 0.266 58.163 58.000 -0.172 0.000 1.426 313 F CB 0.421 39.235 39.000 -0.310 0.000 1.116 313 F HN 0.402 nan 8.300 nan 0.000 0.583 314 G N 0.975 109.925 108.800 0.251 0.000 2.584 314 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.229 314 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.229 314 G C -2.798 172.203 174.900 0.167 0.000 1.320 314 G CA -0.879 44.393 45.100 0.287 0.000 0.891 314 G HN 0.005 nan 8.290 nan 0.000 0.573 315 P HA 0.482 nan 4.420 nan 0.000 0.276 315 P C 0.178 177.534 177.300 0.095 0.000 1.264 315 P CA 0.482 63.627 63.100 0.075 0.000 0.769 315 P CB 0.230 31.961 31.700 0.053 0.000 0.840 316 I N -0.058 120.597 120.570 0.141 0.000 3.600 316 I HA 0.646 4.814 4.170 -0.002 0.000 0.302 316 I C -0.722 175.499 176.117 0.174 0.000 1.175 316 I CA -1.598 59.781 61.300 0.132 0.000 1.059 316 I CB 1.756 39.843 38.000 0.145 0.000 1.359 316 I HN -0.031 nan 8.210 nan 0.000 0.468 317 K N 0.221 120.720 120.400 0.164 0.000 2.295 317 K HA 0.721 5.040 4.320 -0.002 0.000 0.239 317 K C -1.170 175.631 176.600 0.335 0.000 0.991 317 K CA -0.695 55.718 56.287 0.210 0.000 0.845 317 K CB 2.194 34.714 32.500 0.034 0.000 1.197 317 K HN 0.884 nan 8.250 nan 0.000 0.441 318 C N -1.016 118.496 119.300 0.353 0.000 2.973 318 C HA 0.708 5.167 4.460 -0.002 0.000 0.329 318 C C -0.371 174.771 174.990 0.253 0.000 1.327 318 C CA -1.098 58.082 59.018 0.271 0.000 1.632 318 C CB 0.109 27.940 27.740 0.150 0.000 2.098 318 C HN 0.736 nan 8.230 nan 0.000 0.469 319 I N 1.871 122.510 120.570 0.114 0.000 2.354 319 I HA 0.529 4.698 4.170 -0.002 0.000 0.292 319 I C 0.143 176.266 176.117 0.010 0.000 0.989 319 I CA -0.149 61.188 61.300 0.061 0.000 1.188 319 I CB 1.073 39.075 38.000 0.003 0.000 1.342 319 I HN 0.752 nan 8.210 nan 0.000 0.457 320 R N 4.427 124.943 120.500 0.027 0.000 2.599 320 R HA 0.450 4.789 4.340 -0.002 0.000 0.295 320 R C -0.394 175.909 176.300 0.005 0.000 0.963 320 R CA -0.484 55.642 56.100 0.043 0.000 0.883 320 R CB 1.823 32.183 30.300 0.100 0.000 1.171 320 R HN 0.760 nan 8.270 nan 0.000 0.450 321 T N 1.262 115.818 114.554 0.003 0.000 2.918 321 T HA 0.163 4.511 4.350 -0.002 0.000 0.302 321 T C 1.245 175.944 174.700 -0.001 0.000 1.045 321 T CA -0.537 61.553 62.100 -0.016 0.000 1.114 321 T CB 0.726 69.585 68.868 -0.015 0.000 0.965 321 T HN 0.595 nan 8.240 nan 0.000 0.540 322 L N 1.022 122.235 121.223 -0.016 0.000 2.513 322 L HA 0.288 4.627 4.340 -0.002 0.000 0.222 322 L C 1.342 178.211 176.870 -0.001 0.000 1.096 322 L CA 0.040 54.877 54.840 -0.004 0.000 0.857 322 L CB -0.206 41.843 42.059 -0.017 0.000 1.026 322 L HN 0.786 nan 8.230 nan 0.000 0.469 323 R N -1.205 119.290 120.500 -0.008 0.000 2.766 323 R HA 0.695 5.034 4.340 -0.002 0.000 0.270 323 R C -0.885 175.411 176.300 -0.007 0.000 1.035 323 R CA -0.646 55.452 56.100 -0.005 0.000 0.911 323 R CB 1.010 31.304 30.300 -0.009 0.000 1.243 323 R HN -0.185 nan 8.270 nan 0.000 0.460 324 A N 0.980 123.798 122.820 -0.003 0.000 2.498 324 A HA 0.460 4.779 4.320 -0.002 0.000 0.239 324 A C -0.203 177.375 177.584 -0.011 0.000 1.068 324 A CA -0.199 51.836 52.037 -0.003 0.000 0.766 324 A CB 0.387 19.387 19.000 0.001 0.000 1.003 324 A HN 0.369 nan 8.150 nan 0.000 0.497 325 V N 2.643 122.550 119.914 -0.012 0.000 2.735 325 V HA 0.314 4.432 4.120 -0.002 0.000 0.310 325 V C 0.148 176.239 176.094 -0.005 0.000 1.061 325 V CA -0.684 61.606 62.300 -0.017 0.000 0.913 325 V CB 1.834 33.635 31.823 -0.035 0.000 1.005 325 V HN 1.063 nan 8.190 nan 0.000 0.428 326 E N 1.577 121.779 120.200 0.003 0.000 2.314 326 E HA 0.627 4.975 4.350 -0.002 0.000 0.262 326 E C 0.047 176.667 176.600 0.033 0.000 1.093 326 E CA -0.507 55.903 56.400 0.017 0.000 0.908 326 E CB 1.270 30.983 29.700 0.021 0.000 1.091 326 E HN 0.869 nan 8.360 nan 0.000 0.425 327 A N 1.957 124.803 122.820 0.043 0.000 2.511 327 A HA 0.009 4.328 4.320 -0.002 0.000 0.242 327 A C 0.143 177.792 177.584 0.109 0.000 1.069 327 A CA 0.171 52.251 52.037 0.073 0.000 0.763 327 A CB -0.029 19.006 19.000 0.058 0.000 1.001 327 A HN 0.828 nan 8.150 nan 0.000 0.498 328 D N -0.584 119.929 120.400 0.188 0.000 3.079 328 D HA -0.160 4.479 4.640 -0.002 0.000 0.214 328 D C 0.242 176.701 176.300 0.266 0.000 1.145 328 D CA 1.653 55.810 54.000 0.263 0.000 0.958 328 D CB -1.178 39.735 40.800 0.188 0.000 1.117 328 D HN 0.938 nan 8.370 nan 0.000 0.416 329 E N 1.124 121.417 120.200 0.155 0.000 2.313 329 E HA 0.217 4.565 4.350 -0.002 0.000 0.276 329 E C -0.001 176.579 176.600 -0.033 0.000 1.031 329 E CA -0.376 56.073 56.400 0.081 0.000 0.857 329 E CB 0.893 30.595 29.700 0.003 0.000 1.040 329 E HN 0.140 nan 8.360 nan 0.000 0.408 330 E N 4.062 124.143 120.200 -0.199 0.000 2.338 330 E HA 0.121 4.469 4.350 -0.002 0.000 0.272 330 E C -0.771 175.551 176.600 -0.463 0.000 1.029 330 E CA -0.378 55.570 56.400 -0.754 0.000 0.872 330 E CB 0.632 29.873 29.700 -0.766 0.000 1.015 330 E HN 0.468 nan 8.360 nan 0.000 0.417 331 L N 4.475 125.401 121.223 -0.495 0.000 2.276 331 L HA 0.352 4.691 4.340 -0.002 0.000 0.286 331 L C 0.291 176.976 176.870 -0.309 0.000 1.061 331 L CA -0.485 54.164 54.840 -0.318 0.000 0.807 331 L CB 1.134 43.032 42.059 -0.267 0.000 1.177 331 L HN 0.652 nan 8.230 nan 0.000 0.429 332 T N 0.312 114.709 114.554 -0.263 0.000 2.906 332 T HA 0.736 5.085 4.350 -0.002 0.000 0.295 332 T C -0.753 173.787 174.700 -0.267 0.000 1.075 332 T CA -0.801 61.138 62.100 -0.268 0.000 1.005 332 T CB 2.426 71.113 68.868 -0.303 0.000 1.136 332 T HN 0.305 nan 8.240 nan 0.000 0.498 333 V N 0.316 120.062 119.914 -0.280 0.000 3.049 333 V HA 0.812 4.931 4.120 -0.002 0.000 0.309 333 V C -0.614 175.324 176.094 -0.261 0.000 1.148 333 V CA -0.886 61.224 62.300 -0.317 0.000 0.990 333 V CB 1.980 33.474 31.823 -0.548 0.000 1.039 333 V HN 1.482 nan 8.190 nan 0.000 0.430 334 A N 4.163 126.869 122.820 -0.189 0.000 2.362 334 A HA 0.480 4.799 4.320 -0.002 0.000 0.276 334 A C 0.094 177.879 177.584 0.334 0.000 1.153 334 A CA -0.081 51.941 52.037 -0.024 0.000 0.813 334 A CB 0.058 19.059 19.000 0.003 0.000 1.081 334 A HN 0.884 nan 8.150 nan 0.000 0.507 335 Y N 2.068 122.565 120.300 0.328 0.000 2.439 335 Y HA 0.119 4.668 4.550 -0.002 0.000 0.292 335 Y C 2.077 177.832 175.900 -0.242 0.000 1.130 335 Y CA 0.468 58.560 58.100 -0.012 0.000 1.254 335 Y CB -0.666 37.556 38.460 -0.396 0.000 1.000 335 Y HN 1.085 nan 8.280 nan 0.000 0.554 336 G N -0.275 108.597 108.800 0.120 0.000 2.246 336 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.273 336 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.273 336 G C -0.202 174.704 174.900 0.010 0.000 1.055 336 G CA -0.139 45.012 45.100 0.084 0.000 0.851 336 G HN 0.432 nan 8.290 nan 0.000 0.500 337 Y N -0.307 120.062 120.300 0.115 0.000 2.357 337 Y HA 0.308 4.856 4.550 -0.002 0.000 0.340 337 Y C 1.085 177.054 175.900 0.115 0.000 1.260 337 Y CA -0.528 57.576 58.100 0.007 0.000 1.425 337 Y CB 0.616 38.847 38.460 -0.381 0.000 1.326 337 Y HN 0.175 nan 8.280 nan 0.000 0.580 338 D N 1.212 121.790 120.400 0.296 0.000 2.339 338 D HA 0.013 4.652 4.640 -0.002 0.000 0.256 338 D C 0.411 176.906 176.300 0.326 0.000 1.214 338 D CA 0.368 54.487 54.000 0.199 0.000 0.877 338 D CB 0.278 41.166 40.800 0.145 0.000 1.111 338 D HN 0.611 nan 8.370 nan 0.000 0.478 339 H N 1.205 120.384 119.070 0.182 0.000 2.529 339 H HA 0.048 4.603 4.556 -0.002 0.000 0.277 339 H C 0.183 175.572 175.328 0.103 0.000 0.999 339 H CA 0.168 56.315 56.048 0.163 0.000 1.256 339 H CB 0.521 30.383 29.762 0.167 0.000 1.402 339 H HN 0.262 nan 8.280 nan 0.000 0.566 340 S N 0.743 116.563 115.700 0.200 0.000 2.564 340 S HA 0.215 4.684 4.470 -0.002 0.000 0.141 340 S C -2.585 172.069 174.600 0.089 0.000 1.474 340 S CA -1.265 57.008 58.200 0.122 0.000 1.236 340 S CB 0.970 64.231 63.200 0.102 0.000 1.481 340 S HN 0.074 nan 8.310 nan 0.000 0.397 348 E N 1.297 121.559 120.200 0.104 0.000 1.986 348 E HA 0.662 5.010 4.350 -0.002 0.000 0.264 348 E C -1.061 175.549 176.600 0.016 0.000 1.023 348 E CA -0.097 56.383 56.400 0.133 0.000 0.834 348 E CB -0.174 29.637 29.700 0.184 0.000 1.111 348 E HN 0.701 nan 8.360 nan 0.000 0.417 349 A N 4.365 126.960 122.820 -0.374 0.000 2.608 349 A HA 0.627 4.946 4.320 -0.002 0.000 0.292 349 A C -2.838 173.825 177.584 -1.536 0.000 1.066 349 A CA -1.490 49.809 52.037 -1.230 0.000 0.676 349 A CB 0.917 19.436 19.000 -0.802 0.000 1.277 349 A HN 0.426 nan 8.150 nan 0.000 0.413 350 P HA 0.209 nan 4.420 nan 0.000 0.269 350 P C 0.526 177.349 177.300 -0.795 0.000 1.215 350 P CA 0.143 62.495 63.100 -1.247 0.000 0.780 350 P CB 0.719 31.782 31.700 -1.061 0.000 0.898 351 E N 2.265 122.208 120.200 -0.430 0.000 2.118 351 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 351 E C 1.570 178.079 176.600 -0.151 0.000 0.992 351 E CA 1.600 57.869 56.400 -0.218 0.000 0.804 351 E CB -0.673 28.986 29.700 -0.069 0.000 0.741 351 E HN 0.620 nan 8.360 nan 0.000 0.458 352 W N -0.298 120.990 121.300 -0.019 0.000 2.374 352 W HA -0.205 4.454 4.660 -0.002 0.000 0.288 352 W C 1.742 178.297 176.519 0.061 0.000 1.218 352 W CA 0.835 58.193 57.345 0.022 0.000 1.245 352 W CB -1.332 28.145 29.460 0.028 0.000 1.126 352 W HN 0.170 nan 8.180 nan 0.000 0.545 353 Y N 2.241 121.944 120.300 -0.995 0.000 2.286 353 Y HA -0.133 4.415 4.550 -0.002 0.000 0.293 353 Y C 2.923 178.651 175.900 -0.286 0.000 1.124 353 Y CA 2.431 60.025 58.100 -0.843 0.000 1.178 353 Y CB -0.588 37.065 38.460 -1.344 0.000 1.010 353 Y HN -0.070 nan 8.280 nan 0.000 0.536 354 Q N -0.513 119.222 119.800 -0.107 0.000 2.096 354 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 354 Q C 2.279 178.240 176.000 -0.065 0.000 0.982 354 Q CA 2.079 57.839 55.803 -0.072 0.000 0.850 354 Q CB -0.299 28.380 28.738 -0.098 0.000 0.901 354 Q HN 0.401 nan 8.270 nan 0.000 0.422 355 V N 0.988 120.888 119.914 -0.024 0.000 2.295 355 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 355 V C 2.108 178.227 176.094 0.041 0.000 1.049 355 V CA 2.104 64.416 62.300 0.020 0.000 1.024 355 V CB -0.519 31.343 31.823 0.065 0.000 0.648 355 V HN 0.398 nan 8.190 nan 0.000 0.447 356 E N -0.339 119.919 120.200 0.098 0.000 2.150 356 E HA -0.221 4.127 4.350 -0.002 0.000 0.193 356 E C 2.114 178.784 176.600 0.117 0.000 0.985 356 E CA 0.953 57.465 56.400 0.188 0.000 0.814 356 E CB -0.049 29.849 29.700 0.329 0.000 0.752 356 E HN 0.441 nan 8.360 nan 0.000 0.466 357 L N 1.481 122.644 121.223 -0.099 0.000 2.027 357 L HA -0.158 4.181 4.340 -0.002 0.000 0.206 357 L C 1.878 178.583 176.870 -0.275 0.000 1.074 357 L CA 1.853 56.379 54.840 -0.522 0.000 0.745 357 L CB -0.294 41.427 42.059 -0.564 0.000 0.898 357 L HN -0.056 nan 8.230 nan 0.000 0.433 358 K N -0.482 119.826 120.400 -0.153 0.000 2.057 358 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 358 K C 2.075 178.631 176.600 -0.073 0.000 1.049 358 K CA 1.395 57.620 56.287 -0.104 0.000 0.931 358 K CB -0.419 32.042 32.500 -0.065 0.000 0.714 358 K HN 0.489 nan 8.250 nan 0.000 0.440 359 A N 1.300 124.106 122.820 -0.023 0.000 1.883 359 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 359 A C 2.006 179.607 177.584 0.029 0.000 1.186 359 A CA 1.350 53.397 52.037 0.015 0.000 0.624 359 A CB -0.732 18.305 19.000 0.062 0.000 0.822 359 A HN 0.367 nan 8.150 nan 0.000 0.444 360 F N 0.805 120.666 119.950 -0.149 0.000 2.095 360 F HA -0.206 4.320 4.527 -0.002 0.000 0.298 360 F C 2.393 178.087 175.800 -0.178 0.000 1.104 360 F CA 2.217 60.110 58.000 -0.178 0.000 1.232 360 F CB -0.646 38.111 39.000 -0.405 0.000 0.987 360 F HN 0.337 nan 8.300 nan 0.000 0.475 361 Q N -0.116 119.479 119.800 -0.342 0.000 2.170 361 Q HA -0.156 4.182 4.340 -0.002 0.000 0.203 361 Q C 2.405 178.238 176.000 -0.278 0.000 0.976 361 Q CA 1.477 57.052 55.803 -0.380 0.000 0.858 361 Q CB -0.445 28.156 28.738 -0.229 0.000 0.907 361 Q HN 0.548 nan 8.270 nan 0.000 0.433 362 A N 0.664 123.374 122.820 -0.183 0.000 1.929 362 A HA -0.159 4.159 4.320 -0.002 0.000 0.216 362 A C 2.290 179.796 177.584 -0.131 0.000 1.176 362 A CA 1.677 53.639 52.037 -0.125 0.000 0.628 362 A CB -0.913 18.043 19.000 -0.075 0.000 0.816 362 A HN 0.520 nan 8.150 nan 0.000 0.444 363 T N -1.809 112.659 114.554 -0.144 0.000 2.833 363 T HA -0.099 4.250 4.350 -0.002 0.000 0.269 363 T C 1.147 175.743 174.700 -0.174 0.000 1.054 363 T CA 1.122 63.150 62.100 -0.120 0.000 1.135 363 T CB -0.373 68.458 68.868 -0.062 0.000 0.869 363 T HN 0.586 nan 8.240 nan 0.000 0.466 364 Q N 0.000 119.620 119.800 -0.300 0.000 2.315 364 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 364 Q CA 0.000 55.628 55.803 -0.292 0.000 1.022 364 Q CB 0.000 28.475 28.738 -0.439 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481